4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine

C29H47N3O4 — CID 143294798

About 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine

4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine (PubChem CID 143294798) has the molecular formula C29H47N3O4 and a molecular weight of 501.71 g/mol. Its IUPAC name is 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine.

Molecular Properties

• Compound Name: 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine
• PubChem CID: 143294798
• Molecular Formula: C29H47N3O4
• Molecular Weight: 501.71 g/mol
• Exact Mass: 501.36
• IUPAC Name: 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine
• SMILES: C=C/C=C\C=C/C(C)NCC1CCNC1.COCCCOc1cc(C(=O)N(C)C(C)C)ccc1OC
• InChI: InChI=1S/C16H25NO4.C13H22N2/c1-12(2)17(3)16(18)13-7-8-14(20-5)15(11-13)21-10-6-9-19-4;1-3-4-5-6-7-12(2)15-11-13-8-9-14-10-13/h7-8,11-12H,6,9-10H2,1-5H3;3-7,12-15H,1,8-11H2,2H3/b;5-4-,7-6-
• InChIKey: HJGCPSRNBLYGGB-ZBRBURFXSA-N
• XLogP: 4.46
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.71
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine?

The IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine (CID 143294798) is 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine.

What is the SMILES notation for 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine?

The canonical SMILES for 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine is C=C/C=C\C=C/C(C)NCC1CCNC1.COCCCOc1cc(C(=O)N(C)C(C)C)ccc1OC.

What is the InChIKey of 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine?

The InChIKey is HJGCPSRNBLYGGB-ZBRBURFXSA-N. The full InChI is InChI=1S/C16H25NO4.C13H22N2/c1-12(2)17(3)16(18)13-7-8-14(20-5)15(11-13)21-10-6-9-19-4;1-3-4-5-6-7-12(2)15-11-13-8-9-14-10-13/h7-8,11-12H,6,9-10H2,1-5H3;3-7,12-15H,1,8-11H2,2H3/b;5-4-,7-6-.

What are the key properties of 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine?

4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine has a molecular weight of 501.71 g/mol, XLogP of 4.46, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine is sourced from PubChem (CID 143294798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).